N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide

• ChemBase编号: 314434
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H24FN3O4/c1-13-11-26-14(2)22(28-13)16-7-17-8-18(32-23(17)19(25)9-16)12-27-24(29)15-5-6-20(30-3)21(10-15)31-4/h5-7,9-11,18H,8,12H2,1-4H3,(H,27,29)
• InChIKey: QPMYAHBPORSDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.681942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4790678
• LogD (pH = 7.4): 2.4790976
• Log P: 2.4790978
• 摩尔折射率: 116.3413 cm^3
• 极化性: 45.61415 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4